S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate

C21H22N4O3S — CID 56529448

IUPACS-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1cccc2c(=O)n(CCC(=O)Nc3ccc(SC(=O)N(C)C)cc3)cnc12
InChIInChI=1S/C21H22N4O3S/c1-14-5-4-6-17-19(14)22-13-25(20(17)27)12-11-18(26)23-15-7-9-16(10-8-15)29-21(28)24(2)3/h4-10,13H,11-12H2,1-3H3,(H,23,26)
InChIKeyGZRTULRGIQAVIH-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.51
Rot. Bonds5

About S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate

S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529448) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529448
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameS-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1cccc2c(=O)n(CCC(=O)Nc3ccc(SC(=O)N(C)C)cc3)cnc12
InChIInChI=1S/C21H22N4O3S/c1-14-5-4-6-17-19(14)22-13-25(20(17)27)12-11-18(26)23-15-7-9-16(10-8-15)29-21(28)24(2)3/h4-10,13H,11-12H2,1-3H3,(H,23,26)
InChIKeyGZRTULRGIQAVIH-UHFFFAOYSA-N
XLogP3.51
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl]propanamide
CID 27146491
N,N-diethyl-4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzamide
CID 39723808
3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]propanamide
CID 55811016
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 25496285
N-(5-acetamido-2-methylphenyl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 46463322
N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 52663067
3-(8-methyl-4-oxoquinazolin-3-yl)-N'-[2-(4-methylphenyl)sulfanylacetyl]propanehydrazide
CID 35376766
(2-anilino-2-oxoethyl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate
CID 33486113
N-(2,3-dichlorophenyl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 27147913
N-[3-(2-amino-2-oxoethoxy)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 43049163
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 32576569
N'-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]benzohydrazide
CID 25326839

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate (CID 56529448) is S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate is Cc1cccc2c(=O)n(CCC(=O)Nc3ccc(SC(=O)N(C)C)cc3)cnc12.
What is the InChIKey of S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is GZRTULRGIQAVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-5-4-6-17-19(14)22-13-25(20(17)27)12-11-18(26)23-15-7-9-16(10-8-15)29-21(28)24(2)3/h4-10,13H,11-12H2,1-3H3,(H,23,26).
What are the key properties of S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 410.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).